Vibrational spectra of 1,1,3,3-tetramethyl-2-nitroguanidine and their interpretation with the use of scaling of quantum-chemical force field |
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| Authors: | L. S. Khaikin O. E. Grikina B. V. Lokshin K. P. Dyugaev A. M. Astakhov |
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| Affiliation: | (1) Department of Chemistry, M. V. Lomonosov Moscow State University, 1 Leninskie Gory, 119992 Moscow, Russian Federation;(2) A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 119991 Moscow, Russian Federation;(3) Siberian State Technological University, 82 prosp. Mira, 660049 Krasnoyarsk, Russian Federation |
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| Abstract: | ![]()
The IR (4000–50 cm−1) and Raman (3500–170 cm−1) spectra of solid 1,1,3,3-tetramethyl-2-nitroguanidine (TMNG) were obtained. The spectra were interpreted using the scaling of the TMNG quantum-chemical force field in the B3LYP/6-311G(d,p) approximation. Transferable scale factors necessary for the interpretation of spectra of more complex related compounds were determined. The scaled harmonic force field is supposed to be used in the analysis of the available gas-phase electron diffraction data for TMNG. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 495–498, March, 2008. |
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| Keywords: | nitroguanidines vibrational spectra quantum-chemical calculations quantum chemical force field scaling |
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